4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C23H31N3O4S — CID 46319337

IUPAC4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1
InChIInChI=1S/C23H31N3O4S/c1-3-30-21-7-9-22(10-8-21)31(28,29)26(18-20-6-4-5-19(2)17-20)14-11-23(27)25-15-12-24-13-16-25/h4-10,17,24H,3,11-16,18H2,1-2H3
InChIKeyMZQKLWWUJWRVKI-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.41
Rot. Bonds9

About 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 46319337) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID46319337
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1
InChIInChI=1S/C23H31N3O4S/c1-3-30-21-7-9-22(10-8-21)31(28,29)26(18-20-6-4-5-19(2)17-20)14-11-23(27)25-15-12-24-13-16-25/h4-10,17,24H,3,11-16,18H2,1-2H3
InChIKeyMZQKLWWUJWRVKI-UHFFFAOYSA-N
XLogP2.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065530
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50776125
4-ethoxy-N-(2-methoxyethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319253
N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934432
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide
CID 50788403
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 50775980
N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319307
N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056699
4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779594
4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056670
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 50788677
4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058853

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 46319337) is 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1.
What is the InChIKey of 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is MZQKLWWUJWRVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-3-30-21-7-9-22(10-8-21)31(28,29)26(18-20-6-4-5-19(2)17-20)14-11-23(27)25-15-12-24-13-16-25/h4-10,17,24H,3,11-16,18H2,1-2H3.
What are the key properties of 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 46319337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).